PubChemLite - 1,4-benzenediamine, 2-chloro-n,n'-bis[[4-(octyloxy)phenyl]methylene]- (C36H47ClN2O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOC1=CC=C(C=C1)C=NC2=CC(=C(C=C2)N=CC3=CC=C(C=C3)OCCCCCCCC)Cl

InChI

InChI=1S/C36H47ClN2O2/c1-3-5-7-9-11-13-25-40-33-20-15-30(16-21-33)28-38-32-19-24-36(35(37)27-32)39-29-31-17-22-34(23-18-31)41-26-14-12-10-8-6-4-2/h15-24,27-29H,3-14,25-26H2,1-2H3

InChIKey

MDHKESNCDKIVKS-UHFFFAOYSA-N

Compound name

N-[3-chloro-4-[(4-octoxyphenyl)methylideneamino]phenyl]-1-(4-octoxyphenyl)methanimine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	575.33988	253.6
[M+Na]+	597.32182	255.5
[M-H]-	573.32532	262.5
[M+NH4]+	592.36642	258.5
[M+K]+	613.29576	246.3
[M+H-H2O]+	557.32986	239.9
[M+HCOO]-	619.33080	272.4
[M+CH3COO]-	633.34645	266.2
[M+Na-2H]-	595.30727	250.1
[M]+	574.33205	264.5
[M]-	574.33315	264.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.33988

253.6

[M+Na]+

597.32182

255.5

[M-H]-

573.32532

262.5

[M+NH4]+

592.36642

258.5

[M+K]+

613.29576

246.3

[M+H-H2O]+

557.32986

239.9

[M+HCOO]-

619.33080

272.4

[M+CH3COO]-

633.34645

266.2

[M+Na-2H]-

595.30727

250.1

[M]+

574.33205

264.5

[M]-

574.33315

264.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1,4-benzenediamine, 2-chloro-n,n'-bis[[4-(octyloxy)phenyl]methylene]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe